(2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol

C14H24OS2 — CID 50941121

IUPAC(2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol
SMILESC=CC/C=C(\C)C[C@@H](O)CC1(C)SCCCS1
InChIInChI=1S/C14H24OS2/c1-4-5-7-12(2)10-13(15)11-14(3)16-8-6-9-17-14/h4,7,13,15H,1,5-6,8-11H2,2-3H3/b12-7+/t13-/m1/s1
InChIKeyZAXFNPYMYKEDMO-BWODNOAJSA-N
MW272.48 g/mol
LogP4.24
Rot. Bonds6

About (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol

(2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol (PubChem CID 50941121) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol.

Molecular Properties

Compound Name(2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol
PubChem CID50941121
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Name(2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol
SMILESC=CC/C=C(\C)C[C@@H](O)CC1(C)SCCCS1
InChIInChI=1S/C14H24OS2/c1-4-5-7-12(2)10-13(15)11-14(3)16-8-6-9-17-14/h4,7,13,15H,1,5-6,8-11H2,2-3H3/b12-7+/t13-/m1/s1
InChIKeyZAXFNPYMYKEDMO-BWODNOAJSA-N
XLogP4.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol?
The IUPAC name of (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol (CID 50941121) is (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol.
What is the SMILES notation for (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol?
The canonical SMILES for (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol is C=CC/C=C(\C)C[C@@H](O)CC1(C)SCCCS1.
What is the InChIKey of (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol?
The InChIKey is ZAXFNPYMYKEDMO-BWODNOAJSA-N. The full InChI is InChI=1S/C14H24OS2/c1-4-5-7-12(2)10-13(15)11-14(3)16-8-6-9-17-14/h4,7,13,15H,1,5-6,8-11H2,2-3H3/b12-7+/t13-/m1/s1.
What are the key properties of (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol?
(2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol has a molecular weight of 272.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol is sourced from PubChem (CID 50941121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).